Data quality metrics extracted from 5xx1.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "a6efba553fe6323237d7433576f646bc",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 179.36,
    "b": 193.25,
    "c": 280.16,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.12,3.10],
    "number_observations_unique": 160279,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.260
      },
      {
        "type": "R(pim)",
        "value": 0.095
      },
      {
        "type": "I/SigI",
        "value": 7.2
      },
      {
        "type": "Completeness",
        "value": 91.2
      },
      {
        "type": "Redundancy",
        "value": 8.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.972
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.27,3.10],
      "number_observations_unique": 21162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.720
        },
        {
          "type": "R(pim)",
          "value": 0.267
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 83.4
        },
        {
          "type": "Redundancy",
          "value": 7.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.799
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):